4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(furan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 555122
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(C(=O)NCc2occc2)ncc1)C1CCC1
• Canonical SMILES: O=C(c1nccc(c1)N1CCc2c(C1)c(n[nH]2)C1CCC1)NCc1ccco1
• InChI: InChI=1S/C21H23N5O2/c27-21(23-12-16-5-2-10-28-16)19-11-15(6-8-22-19)26-9-7-18-17(13-26)20(25-24-18)14-3-1-4-14/h2,5-6,8,10-11,14H,1,3-4,7,9,12-13H2,(H,23,27)(H,24,25)
• InChIKey: QRUSIFJMNXQKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-(2-furylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.180421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1648352
• LogD (pH = 7.4): 2.2232814
• Log P: 2.2240841
• 摩尔折射率: 107.1255 cm^3
• 极化性: 39.394115 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.56
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5